1-methanesulfonyl-N-[2-(3-phenylpiperidin-1-yl)ethyl]piperidin-4-amine

• ChemBase编号: 463998
• 分子式: C19H31N3O2S
• 平均质量: 365.53334
• 单一同位素质量: 365.21369825
• SMILES: S(=O)(=O)(N1CCC(CC1)NCCN1CC(c2ccccc2)CCC1)C
• Canonical SMILES: CS(=O)(=O)N1CCC(CC1)NCCN1CCCC(C1)c1ccccc1
• InChI: InChI=1S/C19H31N3O2S/c1-25(23,24)22-13-9-19(10-14-22)20-11-15-21-12-5-8-18(16-21)17-6-3-2-4-7-17/h2-4,6-7,18-20H,5,8-16H2,1H3
• InChIKey: PKNHXQROXXMALK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methanesulfonyl-N-[2-(3-phenylpiperidin-1-yl)ethyl]piperidin-4-amine
• IUPAC传统名: 1-methanesulfonyl-N-[2-(3-phenylpiperidin-1-yl)ethyl]piperidin-4-amine
• 别名: 1-(methylsulfonyl)-N-[2-(3-phenylpiperidin-1-yl)ethyl]piperidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.5064726
• LogD (pH = 7.4): -1.715474
• Log P: 0.92364824
• 摩尔折射率: 102.7444 cm^3
• 极化性: 41.09445 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.57
• LOG S: -3.05
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5